3-[(5-methylpyrazin-2-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 493492
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: C(=O)(Nc1cc(OCC(=O)N2CCOCC2)ccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H23N5O4/c1-14-10-21-16(11-20-14)12-22-19(26)23-15-3-2-4-17(9-15)28-13-18(25)24-5-7-27-8-6-24/h2-4,9-11H,5-8,12-13H2,1H3,(H2,22,23,26)
• InChIKey: HCSJDVUYYPIWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methylpyrazin-2-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[(5-methylpyrazin-2-yl)methyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.116063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.654737
• LogD (pH = 7.4): -0.6547228
• Log P: -0.65472186
• 摩尔折射率: 102.1004 cm^3
• 极化性: 38.870102 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.28
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6